3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

C19H18N6OS — CID 3490575

About 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 3490575) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
• PubChem CID: 3490575
• Molecular Formula: C19H18N6OS
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.13
• IUPAC Name: 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
• SMILES: CC(N)=C(C#N)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N
• InChI: InChI=1S/C19H18N6OS/c1-12(21)16(10-20)17(26)11-27-19-24-23-18(25(19)22)9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9,11,21-22H2,1H3
• InChIKey: VIUNGYBKHNATMM-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 123.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The IUPAC name of 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile (CID 3490575) is 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile.

What is the SMILES notation for 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The canonical SMILES for 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N.

What is the InChIKey of 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

The InChIKey is VIUNGYBKHNATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-12(21)16(10-20)17(26)11-27-19-24-23-18(25(19)22)9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9,11,21-22H2,1H3.

What are the key properties of 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile?

3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 378.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 3490575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).